Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
The major cause of destruction during vertical vibration is the failure of the soil structure. The soil may fail due to loss of strength during continues vibration. The saturated sandy soil losses strength due to an increase in pore pressure, this phenomenon is called "liquefaction". Piled foundations are usually adopted as a foundation solution in potentially liquefiable soil under dynamic loading. In this research, 3D finite element model using PLAXIS Software was employed for pile foundation in saturated sandy soil. The results show the acceleration mobilization and velocity on the footing increases with increasing the intensity of dynamic loads and it becomes zero at maximum value of vertical settlement which indicates the end of the ti
... Show MoreThe experiment was carried out in the green house of, Biology Department of ,College of
Education , Ibn Al-Haitham , Baghdad University. For growth season 2008-2009 via planting
seeds of three genotypes of barley cultivars Baraka , Becson and Baraka x Forest ,to study the
effect of different concentrations of NaCl (o , 50 ,100 , 150 , 200 ) mM.L on some
growth parameters such as fresh and dry weight of shoot and elements plants the experiment
carried out by using completely randomized design applied with four replicates . Data were
statistically analyzed by using least significant differenceat0.05probabilitylevel.
The results showed that an increase in NaCl salt concentrations from 0 to 200mM.L
-1
leads
The study aims at showing the Importance of the Corporate of Governances to the Activate the quality and integrity of financial reports prepared inside the companies through explaining what they should be obliged to in writing the reports and financial and nonfinancial statements according to the international standards of accounting to be transparent and integral. It also aims at giving the independence that the auditors should enjoy through connecting them to an Auditing Commissions to submit additional services in addition to assessing the instrument of control to evaluate risks, give consultations and the services related to the governance and independence of Supervising Council. &
... Show MoreThe research aims at introducing the principles of six sigma and if it had any effect of the dimensions of six sigma to improve the performance of the dentists and the availability of an appropriate environment in the center Specialist respondent to the application of six sigma principles and how to adopt Specialized Center under the dimensions of the six sigma and if there informed enough with the management methodology six sigma, and if you can adopt six sigma as one of the entrances to reduce medical errors. So Search creating six sigma five dimensions and are (the commitment and support of senior management, the focus on the patient, continuous improvement, training and civil, and infrastructure) as a variable int
... Show More
Most of the big companies and especially the intillictual ones become a ware of an important fact, and That is, The intillictual capital in new global economy, is a new source for Them & This Valuable source exceed in importance. The other company's sources.
The Traditional disclouser systemes are unable to supply the decisions makers with the Fundimental information require to handel the on going operations which are based on Knowledge and intangible source. But the measuring of this source and the disclose for it in the financial Statements will lead to gain features Statements which will benefit all the parties and lead to make the value of the company great.
And as a resul
... Show More
Kinetic experiments were performed to induce of the green methyl dye adsorption from aqueous solution on the bauxite clay. This study includes determination of the adsorption capacity of bauxite clay to methyl green dye adsorption and study the effect of some parameters ( temperature , time ) on the kinetic of the adsorption process of the dye were studied. Quantity of dye adsorbed was increased when the temperature increases from 298 to 318K which indicates that methyl green adsorption processes are endothermic nature . In order to describe the kinetic data and the rate adsorption constants of the pseudo-first-order and second-order kinetics were used . The kinetics data were applied well
... Show More
The research intent evaluates the performance of material technical department / Technical College -Baghdad.
The study depend on the descriptive analytical approach to determine and treating the variables to get data and information that related to study, the researchers depended on questionnaire designed for this purpose and contains eight main dimensions that’s are scientific reference , academy course, staff member , administrative system, physical facilities , student ,scientific research, graduate service , in addition each dimension involved (5) items contacted with mean dimensions, which translate aspects of performance evaluation, the questionnaire applied on two samples staff member
... Show More
Structural and optical properties of CdO and CdO0.99Cu0.01 thin
films were prepared in this work. Cadmium Oxide (CdO) and
CdO0.99Cu0.01semiconducting films are deposited on glass substrates
by using pulsed laser deposition method (PLD) using SHG with Qswitched
Nd:YAG pulsed laser operation at 1064nm in 6x10-2 mbar
vacuum condition and frequency 6 Hz. CdO and CdO0.99Cu0.01 thin
films annealed at 550 C̊ for 12 min. The crystalline structure was
studied by X-ray diffraction (XRD) method and atomic force
microscope (AFM). It shows that the films are polycrystalline.
Optical properties of thin films were analyzed. The direct band gap
energy of CdO and CdO0.99Cu0.01 thin films were determined from
(αhυ)1/2 v
(1)
The success of endodontic therapy is relied on radicular system cleaning, shaping, elimination of micro-organisms, and three dimensional filling of the radicular complex.This study was conducted to develop and assess new root canal sealer incorporating nano-sized bioactive glass into Gutta Flow II. The following concentration was used depend on a pilot study included adding (3%) of 45S5 bioactive glass into the Gutta Flow II. These materials were tested through assessment bioactivity. bioactivity test was undertaken after immersion of the tested samples into PBS for three days, seven days, fourteen days, and twenty eight days using FTIR too. study was found that it’s peaks was appear at level 800-1000 cm-1. The results showed that GFII gr
... Show More
The Gullfaks field was discovered in 1978 in the Tampen area of the North Sea and it is one of the largest Norwegian oil fields located in Block 34/10 along the western flank of the Viking Graben in the northern North Sea. The Gullfaks field came on stream in 1986 and reached a peak of production in 2001. After some years, a decrease in production was noticed due to the decrease in pressure in the well. The goal of this paper is to improve the production of a well located in Gullfaks field by injecting CO2 through coiled tubing. The use of the CO2 injection method is due to the fact that it is a greenhouse gas, and its production in the atmosphere contributes to global warming. It is important to reduce its emission
... Show More